4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C30H26N6O17S4 — CID 167366215

IUPAC4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)cc3c2O)c(O)cc1S(=O)(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C30H26N6O17S4/c1-15-11-21(22(37)14-23(15)54(42,43)10-2-9-53-57(50,51)52)32-33-25-24(56(47,48)49)12-16-3-4-17(13-20(16)28(25)38)31-34-26-27(30(40)41)35-36(29(26)39)18-5-7-19(8-6-18)55(44,45)46/h3-8,11-14,35,37-38H,2,9-10H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-32+,34-31+
InChIKeyUYLMQUBJPJDOPL-XVUBHQJVSA-N
MW870.83 g/mol
LogP4.04
Rot. Bonds14

About 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 167366215) has the molecular formula C30H26N6O17S4 and a molecular weight of 870.83 g/mol. Its IUPAC name is 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID167366215
Molecular FormulaC30H26N6O17S4
Molecular Weight870.83 g/mol
Exact Mass870.02
IUPAC Name4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)cc3c2O)c(O)cc1S(=O)(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C30H26N6O17S4/c1-15-11-21(22(37)14-23(15)54(42,43)10-2-9-53-57(50,51)52)32-33-25-24(56(47,48)49)12-16-3-4-17(13-20(16)28(25)38)31-34-26-27(30(40)41)35-36(29(26)39)18-5-7-19(8-6-18)55(44,45)46/h3-8,11-14,35,37-38H,2,9-10H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-32+,34-31+
InChIKeyUYLMQUBJPJDOPL-XVUBHQJVSA-N
XLogP4.04
TPSA371.47 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.83
LogP ≤ 54.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
CID 135981109
4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135565312
2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
CID 136657704
4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136627537
4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136649113
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 137083322
4-[4-[[2-methoxy-5-methyl-4-(2-sulfoethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135790034
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3034865
4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 136610843
4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136655015
4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136633055

Frequently Asked Questions

What is the IUPAC name of 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 167366215) is 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)cc3c2O)c(O)cc1S(=O)(=O)CCCOS(=O)(=O)O.
What is the InChIKey of 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is UYLMQUBJPJDOPL-XVUBHQJVSA-N. The full InChI is InChI=1S/C30H26N6O17S4/c1-15-11-21(22(37)14-23(15)54(42,43)10-2-9-53-57(50,51)52)32-33-25-24(56(47,48)49)12-16-3-4-17(13-20(16)28(25)38)31-34-26-27(30(40)41)35-36(29(26)39)18-5-7-19(8-6-18)55(44,45)46/h3-8,11-14,35,37-38H,2,9-10H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-32+,34-31+.
What are the key properties of 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 870.83 g/mol, XLogP of 4.04, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 167366215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).